N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine

• ChemBase ID: 500101
• Molecular Formular: C24H35N3O4
• Molecular Mass: 429.5524
• Monoisotopic Mass: 429.26275662
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)noc(c1)CC(C)C
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)C(=O)c1noc(c1)CC(C)C)C
• InChI: InChI=1S/C24H35N3O4/c1-17(2)13-20-15-21(25-31-20)24(28)27-11-6-7-19(16-27)26(3)12-10-18-8-9-22(29-4)23(14-18)30-5/h8-9,14-15,17,19H,6-7,10-13,16H2,1-5H3
• InChIKey: ZXYNHYJNTHAPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5-isobutyl-3-isoxazolyl)carbonyl]-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5094874
• LogD (pH = 7.4): 2.146489
• Log P: 3.6573062
• Molar Refractivity: 122.3474 cm^3
• Polarizability: 46.534184 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.67
• LOG S: -3.87
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 6